tert-butyl N-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]carbamate

• ChemBase编号: 804444
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: N(C(=O)OC(C)(C)C)c1cc(nc(n1)C)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c1-6-15-7(11(12,13)14)5-8(16-6)17-9(18)19-10(2,3)4/h5H,1-4H3,(H,15,16,17,18)
• InChIKey: MOKGARDGZTUZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]carbamate
• 别名: TERT-BUTYL 6-(TRIFLUOROMETHYL)-2-METHYLPYRIMIDIN-4-YLCARBAMATE

理论计算性质

• Acid pKa: 12.735973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.299165
• LogD (pH = 7.4): 3.2991693
• Log P: 3.2991712
• 摩尔折射率: 63.5541 cm^3
• 极化性: 22.756073 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%